N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(pyridin-3-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 449892
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)Cc2cnccc2)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C22H25N3O2/c1-15-4-6-17(7-5-15)19-13-25(14-20(19)24-22(27)18-8-9-18)21(26)11-16-3-2-10-23-12-16/h2-7,10,12,18-20H,8-9,11,13-14H2,1H3,(H,24,27)/t19-,20+/m0/s1
• InChIKey: ZPVDSMDCGZVJMQ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(pyridin-3-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(pyridin-3-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-4-(4-methylphenyl)-1-(3-pyridinylacetyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.9089941
• Log P: 1.910141
• 摩尔折射率: 103.7363 cm^3
• 极化性: 40.15834 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.388448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8291069

Provided by Chembridge

• Log P: 1.86
• LOG S: -2.14
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1